(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid

C14H14F3N5O3 — CID 119368494

IUPAC(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25)/t11-/m1/s1
InChIKeyVZJMMSHSMLLDTL-LLVKDONJSA-N
MW357.29 g/mol
LogP1.52
Rot. Bonds5

About (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid

(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid (PubChem CID 119368494) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
PubChem CID119368494
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25)/t11-/m1/s1
InChIKeyVZJMMSHSMLLDTL-LLVKDONJSA-N
XLogP1.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid (CID 119368494) is (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
The InChIKey is VZJMMSHSMLLDTL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-7(2)11(13(24)25)19-12(23)9-6-22(21-20-9)10-4-3-8(5-18-10)14(15,16)17/h3-7,11H,1-2H3,(H,19,23)(H,24,25)/t11-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid?
(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid has a molecular weight of 357.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).